butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile)

C109H175N7 — CID 159739198

IUPACbutane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile)
SMILESCC/C=C/CC.CCC(C)C#N.CCC(C)C#N.CCC(C)C#N.CCC(C)C#N.CCC(C)C#N.CCC(C)c1ccc(C#N)cc1.CCC(C)c1ccc(C#N)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC1C2CCC(C2)C1CC.CCC1C2CCC(C2)C1CC.CCCC
InChIInChI=1S/2C11H13N.2C11H20.3C10H14.C6H12.5C5H9N.C4H10/c2*1-3-9(2)11-6-4-10(8-12)5-7-11;2*1-3-10-8-5-6-9(7-8)11(10)4-2;3*1-3-9(2)10-7-5-4-6-8-10;1-3-5-6-4-2;5*1-3-5(2)4-6;1-3-4-2/h2*4-7,9H,3H2,1-2H3;2*8-11H,3-7H2,1-2H3;3*4-9H,3H2,1-2H3;5-6H,3-4H2,1-2H3;5*5H,3H2,1-2H3;3-4H2,1-2H3/b;;;;;;;6-5+;;;;;;
InChIKeyNCFODHBKYAESLL-WBRGPPAGSA-N
MW1583.65 g/mol
LogP34.63
Rot. Bonds22

About butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile)

butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile) (PubChem CID 159739198) has the molecular formula C109H175N7 and a molecular weight of 1583.65 g/mol. Its IUPAC name is butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile).

Molecular Properties

Compound Namebutane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile)
PubChem CID159739198
Molecular FormulaC109H175N7
Molecular Weight1583.65 g/mol
Exact Mass1582.39
IUPAC Namebutane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile)
SMILESCC/C=C/CC.CCC(C)C#N.CCC(C)C#N.CCC(C)C#N.CCC(C)C#N.CCC(C)C#N.CCC(C)c1ccc(C#N)cc1.CCC(C)c1ccc(C#N)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC1C2CCC(C2)C1CC.CCC1C2CCC(C2)C1CC.CCCC
InChIInChI=1S/2C11H13N.2C11H20.3C10H14.C6H12.5C5H9N.C4H10/c2*1-3-9(2)11-6-4-10(8-12)5-7-11;2*1-3-10-8-5-6-9(7-8)11(10)4-2;3*1-3-9(2)10-7-5-4-6-8-10;1-3-5-6-4-2;5*1-3-5(2)4-6;1-3-4-2/h2*4-7,9H,3H2,1-2H3;2*8-11H,3-7H2,1-2H3;3*4-9H,3H2,1-2H3;5-6H,3-4H2,1-2H3;5*5H,3H2,1-2H3;3-4H2,1-2H3/b;;;;;;;6-5+;;;;;;
InChIKeyNCFODHBKYAESLL-WBRGPPAGSA-N
XLogP34.63
TPSA166.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001583.65
LogP ≤ 534.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile) with MolForge

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Related Compounds

(2Z)-2-[(18Z,27Z)-18,27-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 87113150
2-[12-(Dicyanomethylidene)-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881626
2-[12-(Dicyanomethylidene)-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881646
2-[12-(Dicyanomethylidene)-2-[3-fluoro-4-(fluoromethyl)phenyl]-8-(3-fluoro-4-methylphenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881722
2-[10-(Dicyanomethylidene)-2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 88884251
2-[12-(Dicyanomethylidene)-8-(3-methylphenyl)-2-[3-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
CID 88884265
2-[14-(Dicyanomethylidene)-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile
CID 88884308
2-[6-(Dicyanomethylidene)-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]propanedinitrile
CID 89075356
2-[10-(dicyanomethylidene)-2,4,6,8-tetrakis[4-(trifluoromethyl)phenyl]-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile
CID 117848134
2-[12-(dicyanomethylidene)-8-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile
CID 122595037
2-[18,27-Bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 123420336
2-[12-(dicyanomethylidene)-2,8-bis(3,4-difluorophenyl)-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile
CID 130459803

Frequently Asked Questions

What is the IUPAC name of butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile)?
The IUPAC name of butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile) (CID 159739198) is butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile).
What is the SMILES notation for butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile)?
The canonical SMILES for butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile) is CC/C=C/CC.CCC(C)C#N.CCC(C)C#N.CCC(C)C#N.CCC(C)C#N.CCC(C)C#N.CCC(C)c1ccc(C#N)cc1.CCC(C)c1ccc(C#N)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC1C2CCC(C2)C1CC.CCC1C2CCC(C2)C1CC.CCCC.
What is the InChIKey of butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile)?
The InChIKey is NCFODHBKYAESLL-WBRGPPAGSA-N. The full InChI is InChI=1S/2C11H13N.2C11H20.3C10H14.C6H12.5C5H9N.C4H10/c2*1-3-9(2)11-6-4-10(8-12)5-7-11;2*1-3-10-8-5-6-9(7-8)11(10)4-2;3*1-3-9(2)10-7-5-4-6-8-10;1-3-5-6-4-2;5*1-3-5(2)4-6;1-3-4-2/h2*4-7,9H,3H2,1-2H3;2*8-11H,3-7H2,1-2H3;3*4-9H,3H2,1-2H3;5-6H,3-4H2,1-2H3;5*5H,3H2,1-2H3;3-4H2,1-2H3/b;;;;;;;6-5+;;;;;;.
What are the key properties of butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile)?
butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile) has a molecular weight of 1583.65 g/mol, XLogP of 34.63, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile) is sourced from PubChem (CID 159739198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).